MMsINC Database Search


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MMsINC code: MMs03704297

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

Oc1ccc(cc1)C(=O)N1CCc2c(n(c3c2cccc3)Cc2ccc(O)cc2)C1

InChI:

InChI=1/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.796 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -4.75762	SlogP: 4.83207	Reactive groups: 0

Topological Properties
Globularity: 0.127098	Sterimol/B1: 2.98065	Sterimol/B2: 4.63249	Sterimol/B3: 5.83766
Sterimol/B4: 6.9842	Sterimol/L: 15.8677

Surface and Volume Properties
Accessible surface: 617.575	Positive charged surface: 374.436	Negative charged surface: 237.73	Volume: 382.25
Hydrophobic surface: 469.458	Hydrophilic surface: 148.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.